Materials Literature
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We apply the density functional theory + U (DFT+U) and unrestricted hybrid functional DFT-UB3LYP methods to study the electronic structure and magnetic properties of two prototypical iron porphines: iron(III) porphine chloride (FePCl) and difluoro iron(III-IV) porphine. Plain DFT within the generalized gradient approx…
Films based on electrostatic interactions between tetracationic zinc porphyrins, ZnOEP(py)(4)(4+) or ZnTMePyP(4+), and the tetracobalt Dawson-derived sandwich polyanion αββα-[Co(4)(H(2)O)(2)(P(2)W(15)O(56))(2)](16-) are formed by the so-called layer-by-layer method. These films have been characterized by UV-visible ab…
A series of tetraphenylporphyrins appended at the β-pyrrolic position with an ethynylphenylene- or ethynylpyridine-substituent have been subjected to spectroscopic and density functional theory (DFT) analyses. The mean absolute deviation between corresponding experimental and DFT-derived vibrational spectra is up to 1…
The effects of the flexibility of constituent wormlike chains on the interfacial properties between isotropic and nematic phases are investigated in a self-consistent mean-field approximation. The model is built from a wormlike chain formalism which crosses over from the rod limit to the flexible limit, and the Onsage…
Regular tricobalt tetraoxide (Co(3)O(4)) nanocubes with tunable sizes have been synthesized by a simple magnetic field assisted hydrothermal reaction. In contrast to other traditional methods, no surfactant is added to the reaction system, the morphology of the product is controlled by the application of an external m…
A novel polysilsesquioxane bridge (PPSSi) is synthesized with methylene group modification of phenylphenacyl sulfoxide by isocyanate group from 3-(triethoxysilyl)propyl isocyanate (TEPIC). Then ternary lanthanide (Eu, Tb) hybrids of polysilsesquioxane bridge (PPSSi) and four kinds of polymer chain (polyacrylamide (PAM…
High-efficiency thermoelectric oxide materials are promising for the conversion of waste heat directly into electricity, and nanostructure engineering is effective in enhancing thermoelectric figure of merit through phonon scattering at grain boundaries and interfaces. In this work, we report a sol−gel-based electrosp…
By employing hydrothermal method, six transition metal sulfates containing hydrazine (N(2)H(4)) have been obtained: [M(SO(4))(2)(N(2)H(5))(2)](n) (M = Mn(1), Co(2), Ni(3)) and [M(N(2)H(4))SO(4)](n) (M = Mn(4), Co(5), Ni(6)). Their crystal structures and magnetic properties have been investigated experimentally and the…
Using molecular dynamics, we study the relationship between the excess of low-frequency vibrational modes (Boson peak, BP) and the glass transition for a bidispersive glass interacting through a truncated Lennard-Jones potential. The evolution of the BP with increasing temperature is correlated with the average coordi…
Nanocrystal (NC) films have been proposed as an alternative to bulk semiconductors for electronic applications such as solar cells and photodetectors. One outstanding challenge in NC electronics is to robustly control the carrier type to create stable p-n homojunction-based devices. We demonstrate that the postsynthet…
Controlled synthesis of Al3+ doped ZnO hexagonal nanoplates was achieved via a facile one-step hydrothermal approach. The thicknesses of nanoplates, ranging from about 60 nm to 200 nm, can be controlled by variation of Al3+ concentration. A possible mechanism was proposed for the growth of a ZnO nanoplate and Al3+ cat…
Abstract The chemical mode of action as a flame retardant of calcium carbonate nanoparticles combined with ammonium polyphosphate in polypropylene was investigated. Reduction in burning rates for 0.5 mm thick samples were observed without appreciable char formation up to 30 wt % loading of additives. Thermogravimetric…
Dispersion of single-walled carbon nanotubes (SWNTs) into individuals or small bundles and strong nanotube/matrix interfacial strength remain as challenges in exploiting the excellent mechanical properties of SWNTs in structural composites. Noncovalent functionalization of SWNTs is an attractive option for compatibili…
It is well-known that activity and selectivity to N 2 during nitrite hydrogenation over noble metal catalysts in water depend on the pH of the solution, but mechanistic understanding is lacking. Attenuated total reflection infrared (ATR-IR) spectroscopy is an ideal tool to perform detailed studies on catalytic surface…
A novel sonochemical method for formation of mesoporous metal sponges is developed. Systematic investigation of ultrasound effects on various types of metal particles reveals the cavitation-induced oxidation of metal surface and etching of metal matrix as main factors in the ultrasound-driven metal modification. Beyon…
A facile and quick synthesis viasolvothermal reaction under subcritical and supercritical temperatures using ethylene glycol media was developed to synthesize three dimensional (3D) flower-like CeO2 and 5 mol-% Gd3+-doped CeO2 (Gd:CeO2). The flower-like particles are 5–10 μm in diameter and are actually constructed by…
The structure and dynamics of sulfonated polystyrene (SPS) acid copolymers were investigated using X-ray scattering and broadband dielectric relaxation spectroscopy (DRS). Evidence of acid group aggregation was found at 3.5, 6.7, and 9.5 mol % sulfonation. An increase in the segmental relaxation time and dielectric re…
The potential of mean constraint force approach, in partnership with atomistic molecular dynamics simulations, is used to calculate the change in free energy upon adsorption of amino acid side chain analogues at the aqueous rutile titania (110) interface. Our results indicate that both positively charged and negativel…
Abstract UV curable waterborne polyurethane/silica nanocomposites were designed and synthesized with functionalized silicas, where the functionalization was made with allyl isocyanate. The incorporated silica particles gave triple effects of multifunctional chemical cross‐links, reinforcing fillers, and stress relaxat…
Herein, one-dimensional double helix is fabricated via supramolecular self-assembly of a sugar-based amphiphile, which can be utilized as soft template to synthesize silica double helices and nanotubes through sol−gel reaction of tetraethyl orthosilicate (TEOS). The self-assembled double helix can be rationally transf…